GENERAL INFO

Title: 000118081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1106.39788241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4779 0.1240 -1.4816 2.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1222 -153.3250 -145.2149 -1.0283 0.4464 4.5611

JOB |

Energies

Energy Value Units
SCF Done: -1106.39783438 Eh
Zero-point correction 0.319793 Eh
Thermal correction to Energy 0.340574 Eh
Thermal correction to Enthalpy 0.341518 Eh
Thermal correction to Gibbs Free Energy 0.267519 Eh
Sum of electronic and zero-point Energies -1106.078041 Eh
Sum of electronic and thermal Energies -1106.057260 Eh
Sum of electronic and thermal Enthalpies -1106.056316 Eh
Sum of electronic and thermal Free Energies -1106.130315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4570 -0.0533 -1.5205 2.8900

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0642 -151.7447 -146.8501 -1.8560 1.2027 5.4980

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